# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:58:33 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (~{S})-(4-chlorophenyl)-phenyl-methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](c1ccccc1)c2ccc(Cl)cc2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7V3  7V3  (~{S})-(4-chlorophenyl)-phenyl-methanamine  ligand  27  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7V3
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7V3  C7   C   CH1   0  -0.226  -1.1150   1.3949   0.4177
 7V3  C4B  C   CR16  0  -0.271  -4.1091  -1.5518  -0.5826
 7V3  C5B  C   CR16  0  -0.238  -4.0910  -0.3345  -1.2455
 7V3  C3B  C   CR16  0  -0.244  -3.1595  -1.8069   0.4008
 7V3  C6B  C   CR16  0  -0.325  -3.1320   0.6238  -0.9320
 7V3  C2B  C   CR16  0  -0.279  -2.2002  -0.8542   0.7047
 7V3  C1B  C   CR6   0   0.114  -2.1719   0.3733   0.0414
 7V3  C4A  C   CR6   0  -0.058   2.8550  -0.2522   0.3413
 7V3  C5A  C   CR16  0  -0.198   2.0293  -0.4068  -0.7638
 7V3  C1A  C   CR6   0   0.143   0.2727   0.7776   0.4068
 7V3  C2A  C   CR16  0  -0.334   1.1219   0.9176   1.4972
 7V3  C3A  C   CR16  0  -0.196   2.4137   0.4061   1.4758
 7V3  N    N   NH2   0  -0.773  -1.2129   2.5948  -0.3975
 7V3  C6A  C   CR16  0  -0.293   0.7450   0.1094  -0.7214
 7V3  H1   H   HCH1  0   0.270  -1.3231   1.7036   1.4478
 7V3  H2   H   HCR6  0   0.253  -4.8555  -2.2968  -0.8267
 7V3  H3   H   HCR6  0   0.253  -4.8275  -0.1242  -2.0108
 7V3  H4   H   HCR6  0   0.254  -3.1653  -2.7511   0.9305
 7V3  H5   H   HCR6  0   0.250  -3.1403   1.5744  -1.4483
 7V3  H6   H   HCR6  0   0.246  -1.4607  -1.0681   1.4678
 7V3  H7   H   HCR6  0   0.278   2.3811  -0.9272  -1.6445
 7V3  H8   H   HCR6  0   0.262   0.7764   1.4316   2.3867
 7V3  H9   H   HCR6  0   0.278   3.0620   0.5209   2.3340
 7V3  H10  H   HNH2  0   0.360  -0.5756   3.2934  -0.0360
 7V3  H11  H   HNH2  0   0.348  -0.9070   2.4047  -1.3454
 7V3  H13  H   HCR6  0   0.260   0.1007  -0.0218  -1.5831
 7V3  CL   CL  CL    0  -0.133   4.4642  -0.9000   0.2994

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7V3  CL   C4A  single    1.735  0.020  1.735
 7V3  C4A  C5A  aromatic  1.388  0.020  1.388
 7V3  C4A  C3A  aromatic  1.384  0.020  1.384
 7V3  C5A  C6A  aromatic  1.385  0.020  1.385
 7V3  C3A  C2A  aromatic  1.390  0.020  1.390
 7V3  C6A  C1A  aromatic  1.394  0.020  1.394
 7V3  C2A  C1A  aromatic  1.389  0.020  1.389
 7V3  C1A  C7   single    1.519  0.020  1.519
 7V3  N    C7   single    1.454  0.020  1.454
 7V3  C7   C1B  single    1.517  0.020  1.517
 7V3  C1B  C2B  aromatic  1.396  0.020  1.396
 7V3  C1B  C6B  aromatic  1.390  0.020  1.390
 7V3  C2B  C3B  aromatic  1.386  0.020  1.386
 7V3  C6B  C5B  aromatic  1.392  0.020  1.392
 7V3  C3B  C4B  aromatic  1.391  0.020  1.391
 7V3  C5B  C4B  aromatic  1.386  0.020  1.386
 7V3  C7   H1   single    0.970  0.020  1.090
 7V3  C4B  H2   single    0.930  0.020  1.080
 7V3  C5B  H3   single    0.930  0.020  1.080
 7V3  C3B  H4   single    0.930  0.020  1.080
 7V3  C6B  H5   single    0.930  0.020  1.080
 7V3  C2B  H6   single    0.930  0.020  1.080
 7V3  C5A  H7   single    0.930  0.020  1.080
 7V3  C2A  H8   single    0.930  0.020  1.080
 7V3  C3A  H9   single    0.930  0.020  1.080
 7V3  N    H10  single    0.890  0.020  1.040
 7V3  N    H11  single    0.890  0.020  1.040
 7V3  C6A  H13  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7V3  H1   C7   N    106.38  3.000
 7V3  H1   C7   C1A  107.15  3.000
 7V3  N    C7   C1A  113.14  3.000
 7V3  H1   C7   C1B  106.90  3.000
 7V3  N    C7   C1B  111.70  3.000
 7V3  C1A  C7   C1B  111.16  3.000
 7V3  H2   C4B  C3B  120.27  3.000
 7V3  H2   C4B  C5B  120.37  3.000
 7V3  C3B  C4B  C5B  119.37  3.000
 7V3  H3   C5B  C6B  119.62  3.000
 7V3  H3   C5B  C4B  119.98  3.000
 7V3  C6B  C5B  C4B  120.40  3.000
 7V3  H4   C3B  C2B  119.73  3.000
 7V3  H4   C3B  C4B  120.16  3.000
 7V3  C2B  C3B  C4B  120.11  3.000
 7V3  H5   C6B  C1B  119.86  3.000
 7V3  H5   C6B  C5B  119.50  3.000
 7V3  C1B  C6B  C5B  120.65  3.000
 7V3  H6   C2B  C1B  119.62  3.000
 7V3  H6   C2B  C3B  119.41  3.000
 7V3  C1B  C2B  C3B  120.97  3.000
 7V3  C2B  C1B  C6B  118.51  3.000
 7V3  C6B  C1B  C7   122.24  3.000
 7V3  C2B  C1B  C7   119.24  3.000
 7V3  CL   C4A  C3A  119.55  3.000
 7V3  C3A  C4A  C5A  121.06  3.000
 7V3  CL   C4A  C5A  119.40  3.000
 7V3  H7   C5A  C6A  120.39  3.000
 7V3  H7   C5A  C4A  120.55  3.000
 7V3  C6A  C5A  C4A  119.06  3.000
 7V3  C6A  C1A  C2A  118.46  3.000
 7V3  C2A  C1A  C7   120.79  3.000
 7V3  C6A  C1A  C7   120.68  3.000
 7V3  H8   C2A  C3A  118.92  3.000
 7V3  H8   C2A  C1A  119.81  3.000
 7V3  C3A  C2A  C1A  121.27  3.000
 7V3  H9   C3A  C2A  120.39  3.000
 7V3  H9   C3A  C4A  120.65  3.000
 7V3  C2A  C3A  C4A  118.96  3.000
 7V3  H11  N    H10  105.86  3.000
 7V3  H11  N    C7   110.44  3.000
 7V3  H10  N    C7   109.08  3.000
 7V3  H13  C6A  C1A  120.01  3.000
 7V3  H13  C6A  C5A  118.80  3.000
 7V3  C1A  C6A  C5A  121.19  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7V3  CONST_01  C1B  C2B  C3B  C4B    0.00  0.0  0
 7V3  CONST_02  C1B  C6B  C5B  C4B    0.00  0.0  0
 7V3  CONST_03  C2B  C1B  C6B  C5B    0.00  0.0  0
 7V3  CONST_04  C2B  C3B  C4B  C5B    0.00  0.0  0
 7V3  CONST_05  C6B  C1B  C2B  C3B    0.00  0.0  0
 7V3  CONST_06  C6B  C5B  C4B  C3B    0.00  0.0  0
 7V3  CONST_07  C1A  C6A  C5A  C4A    0.00  0.0  0
 7V3  CONST_08  C1A  C2A  C3A  C4A    0.00  0.0  0
 7V3  CONST_09  C2A  C3A  C4A  C5A    0.00  0.0  0
 7V3  CONST_10  C2A  C1A  C6A  C5A    0.00  0.0  0
 7V3  CONST_11  C6A  C5A  C4A  C3A    0.00  0.0  0
 7V3  CONST_12  C6A  C1A  C2A  C3A    0.00  0.0  0
 7V3  CONST_13  C5A  C6A  C1A  C7   180.00  0.0  0
 7V3  CONST_14  C3A  C2A  C1A  C7   180.00  0.0  0
 7V3  CONST_15  C3B  C2B  C1B  C7   180.00  0.0  0
 7V3  CONST_16  C5B  C6B  C1B  C7   180.00  0.0  0
 7V3  CONST_17  CL   C4A  C3A  C2A  180.00  0.0  0
 7V3  CONST_18  C6A  C5A  C4A  CL   180.00  0.0  0
 7V3  CONST_19  H6   C2B  C3B  C4B  180.00  0.0  0
 7V3  CONST_20  H5   C6B  C5B  C4B  180.00  0.0  0
 7V3  CONST_21  H4   C3B  C4B  C5B  180.00  0.0  0
 7V3  CONST_22  H3   C5B  C4B  C3B  180.00  0.0  0
 7V3  CONST_23  H2   C4B  C5B  C6B  180.00  0.0  0
 7V3  CONST_24  H13  C6A  C5A  C4A  180.00  0.0  0
 7V3  CONST_25  H8   C2A  C3A  C4A  180.00  0.0  0
 7V3  CONST_26  H9   C3A  C4A  C5A  180.00  0.0  0
 7V3  CONST_27  H7   C5A  C6A  C1A  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7V3  chir_01  C7  C1A  N  C1B  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7V3  plan-1  C7   0.020
 7V3  plan-1  C4B  0.020
 7V3  plan-1  C5B  0.020
 7V3  plan-1  C3B  0.020
 7V3  plan-1  C6B  0.020
 7V3  plan-1  C2B  0.020
 7V3  plan-1  C1B  0.020
 7V3  plan-1  H2   0.020
 7V3  plan-1  H3   0.020
 7V3  plan-1  H4   0.020
 7V3  plan-1  H5   0.020
 7V3  plan-1  H6   0.020
 7V3  plan-2  C7   0.020
 7V3  plan-2  C4A  0.020
 7V3  plan-2  C5A  0.020
 7V3  plan-2  C1A  0.020
 7V3  plan-2  C2A  0.020
 7V3  plan-2  C3A  0.020
 7V3  plan-2  C6A  0.020
 7V3  plan-2  H7   0.020
 7V3  plan-2  H8   0.020
 7V3  plan-2  H9   0.020
 7V3  plan-2  H13  0.020
 7V3  plan-2  CL   0.020

